GENERAL INFO
| Title: | Cypermethrin_zeta_CONF157_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458244 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720526 |
| Cl2 | C14 | 1.722679 |
| O3 | C13 | 1.344874 |
| O3 | C15 | 1.422004 |
| O4 | C13 | 1.205441 |
| O5 | C23 | 1.373511 |
| O5 | C20 | 1.369960 |
| N6 | C17 | 1.149863 |
| C7 | C8 | 1.498948 |
| C7 | C10 | 1.509774 |
| C7 | C11 | 1.509876 |
| C7 | C9 | 1.516264 |
| C8 | H29 | 1.084208 |
| C8 | C12 | 1.467480 |
| C8 | C9 | 1.521952 |
| C9 | H30 | 1.083951 |
| C9 | C13 | 1.469801 |
| C10 | H33 | 1.091603 |
| C10 | H32 | 1.087200 |
| C10 | H31 | 1.091063 |
| C11 | H34 | 1.089019 |
| C11 | H36 | 1.091163 |
| C11 | H35 | 1.091440 |
| C12 | C14 | 1.326875 |
| C12 | H37 | 1.083606 |
| C15 | C17 | 1.463585 |
| C15 | H38 | 1.094825 |
| C15 | C16 | 1.510174 |
| C16 | C19 | 1.386236 |
| C16 | C18 | 1.390465 |
| C18 | H39 | 1.083713 |
| C18 | C20 | 1.384300 |
| C19 | C21 | 1.389126 |
| C19 | H40 | 1.082358 |
| C20 | C22 | 1.390799 |
| C21 | C22 | 1.384824 |
| C21 | H41 | 1.081570 |
| C22 | H42 | 1.082776 |
| C23 | C25 | 1.389270 |
| C23 | C24 | 1.387650 |
| C24 | C26 | 1.387524 |
| C24 | H43 | 1.082611 |
| C25 | C27 | 1.387934 |
| C25 | H44 | 1.082773 |
| C26 | H45 | 1.082117 |
| C26 | C28 | 1.388324 |
| C27 | H46 | 1.082149 |
| C27 | C28 | 1.388587 |
| C28 | H47 | 1.081719 |
Solvation input
| CPCM Dielectric | -0.03682436Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67286717 | Eh |
| Nuclear Repulsion | 2660.41883844 | Eh |
| Electronic Energy | -4711.09170561 | Eh |
| One Electron Energy | -8096.31143836 | Eh |
| Two Electron Energy | 3385.21973275 | Eh |
| Potential Energy | -4095.12082527 | Eh |
| Kinetic Energy | 2044.44795811 | Eh |
| Virial Ratio | 2.00304479 | |
| Dispersion correction | -0.022845039 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.55080 | 1.03633 | -0.51447 |
| y | -38.63308 | 37.80882 | -0.82426 |
| z | 22.04044 | -20.26949 | 1.77095 |
| μ [Debye] | 5.13439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67286717 | Eh |
| Final Single Point Energy | -2050.69571221 | |
| CPCM Dielectric | -0.03682436 | Eh |
| Nuclear Repulsion | 2660.41883844 | Eh |
| Dispersion correction | -0.022845039 | Eh |
Report data
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